2,7-dichloro-5-fluoro-N-(thiophen-2-ylmethyl)-6-(4,4,4-trifluorobutyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine

C15H12Cl2F4N4S — CID 178114135

IUPAC2,7-dichloro-5-fluoro-N-(thiophen-2-ylmethyl)-6-(4,4,4-trifluorobutyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine
SMILESFc1c(CCCC(F)(F)F)c(Cl)n2nc(Cl)nc(NCc3cccs3)c12
InChIInChI=1S/C15H12Cl2F4N4S/c16-12-9(4-1-5-15(19,20)21)10(18)11-13(23-14(17)24-25(11)12)22-7-8-3-2-6-26-8/h2-3,6H,1,4-5,7H2,(H,22,23,24)
InChIKeyFHVDYCQNVQDIDJ-UHFFFAOYSA-N
MW427.25 g/mol
LogP5.73
Rot. Bonds6

About 2,7-dichloro-5-fluoro-N-(thiophen-2-ylmethyl)-6-(4,4,4-trifluorobutyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine

2,7-dichloro-5-fluoro-N-(thiophen-2-ylmethyl)-6-(4,4,4-trifluorobutyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine (PubChem CID 178114135) has the molecular formula C15H12Cl2F4N4S and a molecular weight of 427.25 g/mol. Its IUPAC name is 2,7-dichloro-5-fluoro-N-(thiophen-2-ylmethyl)-6-(4,4,4-trifluorobutyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine.

Molecular Properties

Compound Name2,7-dichloro-5-fluoro-N-(thiophen-2-ylmethyl)-6-(4,4,4-trifluorobutyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine
PubChem CID178114135
Molecular FormulaC15H12Cl2F4N4S
Molecular Weight427.25 g/mol
Exact Mass426.01
IUPAC Name2,7-dichloro-5-fluoro-N-(thiophen-2-ylmethyl)-6-(4,4,4-trifluorobutyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine
SMILESFc1c(CCCC(F)(F)F)c(Cl)n2nc(Cl)nc(NCc3cccs3)c12
InChIInChI=1S/C15H12Cl2F4N4S/c16-12-9(4-1-5-15(19,20)21)10(18)11-13(23-14(17)24-25(11)12)22-7-8-3-2-6-26-8/h2-3,6H,1,4-5,7H2,(H,22,23,24)
InChIKeyFHVDYCQNVQDIDJ-UHFFFAOYSA-N
XLogP5.73
TPSA42.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.25
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2,7-dichloro-5-fluoro-N-(thiophen-2-ylmethyl)-6-(4,4,4-trifluorobutyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine with MolForge

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Related Compounds

2,7-dichloro-5-fluoro-6-[3-(1-fluorocyclopropyl)propyl]-N-(thiophen-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine
CID 178114133
7-bromo-2-chloro-5-fluoro-6-(3-fluoropropyl)-N-(thiophen-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine
CID 178114155
6-[(2R)-2-amino-4,4,4-trifluorobutyl]-2,7-dichloro-5-methyl-N-(thiophen-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine
CID 178114266
tert-butyl N-[(2R,3S)-1-[7-bromo-2-chloro-5-fluoro-4-(thiophen-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-6-yl]-3-fluorobutan-2-yl]carbamate
CID 178114123
2,7-dichloro-5-fluoro-6-(3-fluorobutyl)-N-(1,3-oxazol-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine
CID 178114530
3-methyl-N-(thiophen-2-ylmethyl)quinoxalin-2-amine
CID 36590033
2-chloro-4-(thiophen-2-ylmethylamino)quinazolin-8-ol
CID 171561925
2-chloro-8-methoxy-N-(thiophen-2-ylmethyl)quinazolin-4-amine
CID 171562026
6-chloro-5-methyl-N-(thiophen-2-ylmethyl)pyrimidin-4-amine
CID 63729925
2-chloro-5-methyl-N-(2-thiophen-2-ylethyl)pyrimidin-4-amine
CID 79075871
6,6,6-trifluoro-2-methyl-2-(thiophen-2-ylmethylamino)hexanenitrile
CID 116535457
6-[(1S,6S)-6-amino-2,2,3,4,5,5-hexadeuteriocyclohex-3-en-1-yl]-7-bromo-2-chloro-N-(thiophen-2-ylmethyl)thieno[3,2-d]pyrimidin-4-amine;2,2,2-trifluoroacetic acid
CID 175971929

Frequently Asked Questions

What is the IUPAC name of 2,7-dichloro-5-fluoro-N-(thiophen-2-ylmethyl)-6-(4,4,4-trifluorobutyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine?
The IUPAC name of 2,7-dichloro-5-fluoro-N-(thiophen-2-ylmethyl)-6-(4,4,4-trifluorobutyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine (CID 178114135) is 2,7-dichloro-5-fluoro-N-(thiophen-2-ylmethyl)-6-(4,4,4-trifluorobutyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine.
What is the SMILES notation for 2,7-dichloro-5-fluoro-N-(thiophen-2-ylmethyl)-6-(4,4,4-trifluorobutyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine?
The canonical SMILES for 2,7-dichloro-5-fluoro-N-(thiophen-2-ylmethyl)-6-(4,4,4-trifluorobutyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine is Fc1c(CCCC(F)(F)F)c(Cl)n2nc(Cl)nc(NCc3cccs3)c12.
What is the InChIKey of 2,7-dichloro-5-fluoro-N-(thiophen-2-ylmethyl)-6-(4,4,4-trifluorobutyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine?
The InChIKey is FHVDYCQNVQDIDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12Cl2F4N4S/c16-12-9(4-1-5-15(19,20)21)10(18)11-13(23-14(17)24-25(11)12)22-7-8-3-2-6-26-8/h2-3,6H,1,4-5,7H2,(H,22,23,24).
What are the key properties of 2,7-dichloro-5-fluoro-N-(thiophen-2-ylmethyl)-6-(4,4,4-trifluorobutyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine?
2,7-dichloro-5-fluoro-N-(thiophen-2-ylmethyl)-6-(4,4,4-trifluorobutyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine has a molecular weight of 427.25 g/mol, XLogP of 5.73, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7-dichloro-5-fluoro-N-(thiophen-2-ylmethyl)-6-(4,4,4-trifluorobutyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine is sourced from PubChem (CID 178114135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).